David Cosgrove 2de1dabdc1 ShapeInput from subset of atoms in molecule (#8449) ...

* Make shape on subset of atoms in molecule.
Optional radius for dummy atoms.

* Re-factor.
Add ShapeInputOptions.

* Python wrapper for options.

* Add non-standard radii option.
Add function to align a shape on a shape.
Add function to align conformer based on shape-shape transformation.

* Python wrappers for AlignShapes and TransformConformer.

* Add the new thing for Python options.

* Add option for excluding atoms from color features.
No partial color features if using atomSubset.

* In AlignShapes, don't change the fit shape (apart from transforming it) in case it will be used again.

* Rename it AlignShape to be consistent with AlignMolecule.

* Response to review.

* Undo clang-format

* Fix botched merge.

* Typo.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2025-04-27 06:51:53 +02:00

..

AvalonTools

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

CoordGen

Avoid a segfault in CoordGen when a double bond has stereo spec but no stereo atoms (#8415)

2025-04-08 09:32:59 +02:00

Eigen

Add Eigen to ExternalProject and automatically download if RDK_BUILD_DESCRIPTORS3D (#3075)

2021-09-30 16:45:01 +02:00

FreeSASA

Make sure that FreeSASA can be built as DLL on Windows (#7985)

2024-11-20 16:17:11 +01:00

GA

Suppress large amounts of 'BOOST_NO_CXX98_FUNCTION_BASE macro redefined' warnings in clang/emcc builds (#7747)

2025-03-29 20:04:58 +01:00

INCHI-API

fix inchi conversion leak 1 (#8291)

2025-02-24 17:14:38 +01:00

pubchem_shape

ShapeInput from subset of atoms in molecule (#8449)

2025-04-27 06:51:53 +02:00

pymol/modules/pymol

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

RingFamilies

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

YAeHMOP

switch to C++20 (#8039)

2025-04-09 11:57:17 +02:00

CMakeLists.txt

Provide an RDKit wrapper around pubchem-align3d (#7798)

2024-09-14 06:08:24 +02:00